2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine

C13H15BrN2S — CID 81360179

IUPAC2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine
SMILESC[C@H](NCc1sccc1N)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2S/c1-9(10-2-4-11(14)5-3-10)16-8-13-12(15)6-7-17-13/h2-7,9,16H,8,15H2,1H3/t9-/m0/s1
InChIKeyOPIXDAGRZLYZCB-VIFPVBQESA-N
MW311.25 g/mol
LogP3.94
Rot. Bonds4

About 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine

2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine (PubChem CID 81360179) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine.

Molecular Properties

Compound Name2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine
PubChem CID81360179
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine
SMILESC[C@H](NCc1sccc1N)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2S/c1-9(10-2-4-11(14)5-3-10)16-8-13-12(15)6-7-17-13/h2-7,9,16H,8,15H2,1H3/t9-/m0/s1
InChIKeyOPIXDAGRZLYZCB-VIFPVBQESA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]thiophen-3-amine
CID 81351915
4-[1-[(3-aminothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 66386535
2-[[1-(3,4-dichlorophenyl)ethylamino]methyl]thiophen-3-amine
CID 66386508
[4-[1-[(3-aminothiophen-2-yl)methylamino]ethyl]phenyl]urea
CID 66386169
2-[(3-methylbutan-2-ylamino)methyl]thiophen-3-amine
CID 66386521
2-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]thiophen-3-amine
CID 81403332
(1R)-1-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 81350040
2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]thiophen-3-amine
CID 66386414
1-(4-bromophenyl)-N-[(5-bromothiophen-3-yl)methyl]ethanamine
CID 60760516
2-[[1-(2,4-difluorophenyl)ethylamino]methyl]thiophen-3-amine
CID 66385737
1-(4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43180807
2-[(hexan-2-ylamino)methyl]thiophen-3-amine
CID 66385998

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine?
The IUPAC name of 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine (CID 81360179) is 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine.
What is the SMILES notation for 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine?
The canonical SMILES for 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine is C[C@H](NCc1sccc1N)c1ccc(Br)cc1.
What is the InChIKey of 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine?
The InChIKey is OPIXDAGRZLYZCB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-9(10-2-4-11(14)5-3-10)16-8-13-12(15)6-7-17-13/h2-7,9,16H,8,15H2,1H3/t9-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine?
2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine has a molecular weight of 311.25 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]thiophen-3-amine is sourced from PubChem (CID 81360179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).